[WIEN] : FERMI-ENERGY

[Jorissen Kevin]

Hello Martin,
 
The size of your basis set (and of the hamiltonian matrix) depends on the size of your problem, like number of atoms and RKmax.  There is a compilation limit (a parameter called nmatmax that you can change in siteconfig) which sets the maximum size.  If your system with the required rkmax would require a matrix size larger than nmatmax, rkmax is reset to about the maximum value for your system.  That's what gave you warning 1 and, most probably, also warning 2.
If your computer allows for it (memory) you can recompile in siteconfig with larger nmatmax.
 
Negative fermi energies occur sometimes.  If your calculation looks healthy, it's probably okay.
 
Kevin.
 
 
-----Oorspronkelijk bericht----- 
Van: Ma Chi Chiu [mailto:martin at yangtze.hku.hk] 
Verzonden: di 10/7/2003 3:55 
Aan: wien at zeus.theochem.tuwien.ac.at 
CC: 
Onderwerp: [WIEN] : FERMI-ENERGY



	Dear All,
	
	I have a big case for 4:4 co-ordinated KI. The RMT for K and I are chosen
	as 2.6078 and 3.5000, respectively. The Rkmax =8 and Gmax=10. But when I
	run scf, I got the negative fermi energy (-0.03) with the following warnings
	
	(1) WARNING: RKmax reduced due to NMAT
	How to avoid this warning?
	
	(2) *WARNING** TOTAL ENERGY IN Ry =       -60102.992569
	What problem causes this warning?
	
	Is the negative fermi energy reasonable for my case?
	
	I will highly appreciate your help.
	
	Thank you very much
	
	Martin
	--
	~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
	~~ "Here is your country, do not let anyone take its glory away  ~~
	~~  from you. Do not let selfish men or greedy interests skin    ~~
	~~  your country of its beauty, its riches, or its romance. The  ~~
	~~  world and the future and your very children shall judge you  ~~
	~~  according to the way you deal with this sacred trust."       ~~
	~~                                                               ~~
	~~                                                               ~~
	~~               -- Theodore Roosevelt, Antiquities Act of 1906  ~~
	~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
	

-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/ms-tnef
Size: 6002 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20031008/479f25d2/attachment.bin